NP-MRD: Showing NP-Card for Callichiline (NP0050844)

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Record Information

Version

2.0

Created at

2022-04-27 22:14:54 UTC

Updated at

2022-04-27 22:14:54 UTC

NP-MRD ID

NP0050844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Callichiline

Description

Callichiline belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Callichiline is found in Callichilia barteria, Callichilia subsessilis, Callitriche deflexa var. subsessilis, Conopharyngia spp. and Voacanga spp.. Callichiline was first documented in 1967 (PMID: 6074293). Based on a literature review very few articles have been published on Callichiline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200152D          

 51 63  0  0  1  0            999 V2000
    4.8827    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    3.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6473    2.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4723    2.7444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0262    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7908    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 48  1  0  0  0  0
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M  END

     RDKit          3D

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  1 52  1  0
  1 53  1  0
  1 54  1  0
  7 55  1  0
 12 59  1  0
 11 58  1  0
 10 57  1  0
  9 56  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  1
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  6
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 44 91  1  6
 45 92  1  6
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 50 97  1  0
 50 98  1  0
 51 99  1  6
M  END


  Mrv1652304282200152D          

 51 63  0  0  1  0            999 V2000
    4.8827    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    3.4552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6473    2.7419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4723    2.7444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0262    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4477    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    2.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    2.8536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    3.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1505    4.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    4.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    3.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6438    2.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1530    2.6745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3662    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    3.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    2.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7366    2.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0838    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    1.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3164    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    5.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    6.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  6  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  6  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  1  0  0  0
 24 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 23 45  1  1  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=C(C=CC=C3)[C@@]22CCN3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]44C8=CC=CC(OC)=C8N[C@]54[C@H]76)[C@@H]4OCC[C@]4(C1)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
AXSFWIGDSYMZQJ-JSVKVMEJSA-N

> <FORMULA>
C42H48N4O5

> <MOLECULAR_WEIGHT>
688.869

> <EXACT_MASS>
688.362470662

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.30152036770865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,1'R,2R,4R,6R,10S,12'R,14S,15R,16'S,22'R)-18-methoxy-9,15'-dioxa-8',13,16,19'-tetraazaspiro[heptacyclo[11.9.2.0^{1,15}.0^{4,15}.0^{6,10}.0^{6,14}.0^{17,22}]tetracosane-2,17'-hexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosane]-2'(7'),3',5',9',17,19,21-heptaene-10'-carboxylate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
2.3807352146666663

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.108241719505397

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.073300177882881

> <JCHEM_PKA_STRONGEST_BASIC>
11.104440783628753

> <JCHEM_POLAR_SURFACE_AREA>
84.53000000000002

> <JCHEM_REFRACTIVITY>
194.78359999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,1'R,2R,4R,6R,10S,12'R,14S,15R,16'S,22'R)-18-methoxy-9,15'-dioxa-8',13,16,19'-tetraazaspiro[heptacyclo[11.9.2.0^{1,15}.0^{4,15}.0^{6,10}.0^{6,14}.0^{17,22}]tetracosane-2,17'-hexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosane]-2'(7'),3',5',9',17,19,21-heptaene-10'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.114   6.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.340   7.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.909   7.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.034   6.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.808   5.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.348   5.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.382   3.981   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.787   4.612   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.622   6.143   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.036   3.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.879   2.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.474   1.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.226   2.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.481   3.271   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.076   2.641   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.042   3.782   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.502   3.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.106   5.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.494   6.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.014   7.908   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.257   8.817   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.506   7.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.291   5.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.202   4.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.286   4.992   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.683   6.480   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.406   7.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.893   7.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.171   6.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.260   5.791   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.862   4.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.375   3.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.156   2.504   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.118   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.457   4.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.295   2.366   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.733   1.815   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.702   3.012   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       1.781   3.428   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.421   3.461   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.618   2.491   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.056   3.042   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.297   4.563   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.101   5.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.663   4.982   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.376   0.970   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.573   0.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.106   9.126   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.646   9.131   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.332  10.458   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.099  11.794   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19   22                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7   14                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23   35                                             
CONECT   19   18    4   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4                                                       
CONECT   23   18   24   28   45                                             
CONECT   24   23   25   34   39                                             
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   25   33   36                                             
CONECT   33   32   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34   18                                                       
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31                                                       
CONECT   39   24   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   23   40                                                  
CONECT   46   41   47                                                       
CONECT   47   46                                                            
CONECT   48    2   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈N₄O₅

Average Mass

688.8690 Da

Monoisotopic Mass

688.36247 Da

IUPAC Name

methyl (1S,1'R,2R,4R,6R,10S,12'R,14S,15R,16'S,22'R)-18-methoxy-9,15'-dioxa-8',13,16,19'-tetraazaspiro[heptacyclo[11.9.2.0^{1,15}.0^{4,15}.0^{6,10}.0^{6,14}.0^{17,22}]tetracosane-2,17'-hexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosane]-2'(7'),3',5',9',17,19,21-heptaene-10'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=C(C=CC=C3)[C@@]22CCN3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]44C8=CC=CC(OC)=C8N[C@]54[C@H]76)[C@@H]4OCC[C@]4(C1)[C@@H]23

InChI Identifier

InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1

InChI Key

AXSFWIGDSYMZQJ-JSVKVMEJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callichilia barteria	Plant	KNApSAcK
Callichilia subsessilis	LOTUS Database	35616633
Callitriche deflexa var. subsessilis	Plant	KNApSAcK
Conopharyngia spp.	Plant	KNApSAcK
Voacanga spp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Carbazole
2,3-cyclopentanoindoline
Azaspirodecane
Quinolizidine
Dihydroindole
Indolizidine
Anisole
Alkyl aryl ether
Aralkylamine
Secondary aliphatic/aromatic amine
Piperidine
Benzenoid
N-alkylpyrrolidine
Vinylogous amide
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Methyl ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Dialkyl ether
Enamine
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Amine
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-carbolines (CHEBI:3322 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	2.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	11.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	194.78 m³·mol⁻¹	ChemAxon
Polarizability	76.3 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001698

Chemspider ID

10310685

KEGG Compound ID

C09088

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Plat M, Kunesch N, Poisson J, Djerassi C, Budzikiewicz H: [The alkaloids of Callichilia subsessilis. 3. Callichiline]. Bull Soc Chim Fr. 1967 Aug;8:2669-72. [PubMed:6074293 ]

Showing NP-Card for Callichiline (NP0050844)

MOL for NP0050844 (Callichiline)

3D MOL for NP0050844 (Callichiline)

3D SDF for NP0050844 (Callichiline)

3D-SDF for NP0050844 (Callichiline)

PDB for NP0050844 (Callichiline)

3D PDB for NP0050844 (Callichiline)

SMILES for NP0050844 (Callichiline)

INCHI for NP0050844 (Callichiline)

Structure for NP0050844 (Callichiline)

3D Structure for NP0050844 (Callichiline)